acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid

C31H37N3O4S — CID 142214763

IUPACacetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid
SMILESCC.CC#N.CC(Cc1c[nH]c2c(/C=C/C(=O)O)cccc12)NCC(O)COc1ccccc1-c1cccs1
InChIInChI=1S/C27H28N2O4S.C2H3N.C2H6/c1-18(14-20-15-29-27-19(11-12-26(31)32)6-4-8-22(20)27)28-16-21(30)17-33-24-9-3-2-7-23(24)25-10-5-13-34-25;1-2-3;1-2/h2-13,15,18,21,28-30H,14,16-17H2,1H3,(H,31,32);1H3;1-2H3/b12-11+;;
InChIKeyVTTFLMZMCMZZJI-YHPRVSEPSA-N
MW547.72 g/mol
LogP6.51
Rot. Bonds11

About acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid

acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid (PubChem CID 142214763) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Nameacetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid
PubChem CID142214763
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Nameacetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid
SMILESCC.CC#N.CC(Cc1c[nH]c2c(/C=C/C(=O)O)cccc12)NCC(O)COc1ccccc1-c1cccs1
InChIInChI=1S/C27H28N2O4S.C2H3N.C2H6/c1-18(14-20-15-29-27-19(11-12-26(31)32)6-4-8-22(20)27)28-16-21(30)17-33-24-9-3-2-7-23(24)25-10-5-13-34-25;1-2-3;1-2/h2-13,15,18,21,28-30H,14,16-17H2,1H3,(H,31,32);1H3;1-2H3/b12-11+;;
InChIKeyVTTFLMZMCMZZJI-YHPRVSEPSA-N
XLogP6.51
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[[2-methyl-1-[7-[(E)-2-(2H-tetrazol-5-yl)ethenyl]-1H-indol-3-yl]propan-2-yl]amino]-3-(2-thiophen-2-ylphenoxy)propan-2-ol
CID 58847543
3-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]-1H-indole-6-carboxylic acid
CID 58847510
(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 57123059
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
(E)-but-2-enedioic acid;1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 6443036
2-hydroxybenzoic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
CID 161478281
butanedioic acid;5-[3-[2-[[(2S)-2-hydroxy-3-(2-oxospiro[1H-indole-3,1'-cyclopentane]-4-yl)oxypropyl]amino]-2-methylpropyl]-1H-indol-7-yl]thiophene-2-carboxylic acid
CID 157317272
8-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
CID 24835417
1-[2-(1-methylthieno[3,2-c]pyrazol-3-yl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 21293947
1-(butan-2-ylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 20517366
(2R)-1-[[(2R)-1-aminopropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 18599941
2-[[3-[(2R)-2-[[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]-N,N-diethylacetamide
CID 15605735

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid?
The IUPAC name of acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid (CID 142214763) is acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid.
What is the SMILES notation for acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid?
The canonical SMILES for acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid is CC.CC#N.CC(Cc1c[nH]c2c(/C=C/C(=O)O)cccc12)NCC(O)COc1ccccc1-c1cccs1.
What is the InChIKey of acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid?
The InChIKey is VTTFLMZMCMZZJI-YHPRVSEPSA-N. The full InChI is InChI=1S/C27H28N2O4S.C2H3N.C2H6/c1-18(14-20-15-29-27-19(11-12-26(31)32)6-4-8-22(20)27)28-16-21(30)17-33-24-9-3-2-7-23(24)25-10-5-13-34-25;1-2-3;1-2/h2-13,15,18,21,28-30H,14,16-17H2,1H3,(H,31,32);1H3;1-2H3/b12-11+;;.
What are the key properties of acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid?
acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid has a molecular weight of 547.72 g/mol, XLogP of 6.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethane;(E)-3-[3-[2-[[2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]propyl]-1H-indol-7-yl]prop-2-enoic acid is sourced from PubChem (CID 142214763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).